18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

C62H58F2N6S8 — CID 146288596

About 18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (PubChem CID 146288596) has the molecular formula C62H58F2N6S8 and a molecular weight of 1181.72 g/mol. Its IUPAC name is 18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.

Molecular Properties

• Compound Name: 18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
• PubChem CID: 146288596
• Molecular Formula: C62H58F2N6S8
• Molecular Weight: 1181.72 g/mol
• Exact Mass: 1180.25
• IUPAC Name: 18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
• SMILES: CCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc5c(s4)c4cc6c(cc4n5CC(C)CC)c4sc(-c5c(F)cc(-c7ccc(-c8ccc(C)s8)s7)c7nsnc57)cc4n6CC(CC)CCCC)c4nsnc34)s2)s1
• InChI: InChI=1S/C62H58F2N6S8/c1-7-11-13-14-16-36-18-20-50(72-36)52-24-22-48(74-52)40-26-41(63)55(59-58(40)66-78-67-59)53-29-45-61(75-53)37-28-44-38(27-43(37)69(45)31-33(5)9-3)62-46(70(44)32-35(10-4)15-12-8-2)30-54(76-62)56-42(64)25-39(57-60(56)68-77-65-57)47-21-23-51(73-47)49-19-17-34(6)71-49/h17-30,33,35H,7-16,31-32H2,1-6H3
• InChIKey: IUDIXXDUWMINPJ-UHFFFAOYSA-N
• XLogP: 22.25
• TPSA: 61.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.72
LogP ≤ 5	22.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?

The IUPAC name of 18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (CID 146288596) is 18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.

What is the SMILES notation for 18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?

The canonical SMILES for 18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is CCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc5c(s4)c4cc6c(cc4n5CC(C)CC)c4sc(-c5c(F)cc(-c7ccc(-c8ccc(C)s8)s7)c7nsnc57)cc4n6CC(CC)CCCC)c4nsnc34)s2)s1.

What is the InChIKey of 18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?

The InChIKey is IUDIXXDUWMINPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58F2N6S8/c1-7-11-13-14-16-36-18-20-50(72-36)52-24-22-48(74-52)40-26-41(63)55(59-58(40)66-78-67-59)53-29-45-61(75-53)37-28-44-38(27-43(37)69(45)31-33(5)9-3)62-46(70(44)32-35(10-4)15-12-8-2)30-54(76-62)56-42(64)25-39(57-60(56)68-77-65-57)47-21-23-51(73-47)49-19-17-34(6)71-49/h17-30,33,35H,7-16,31-32H2,1-6H3.

What are the key properties of 18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?

18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene has a molecular weight of 1181.72 g/mol, XLogP of 22.25, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2-ethylhexyl)-6-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-15-[5-fluoro-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-9-(2-methylbutyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is sourced from PubChem (CID 146288596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).